ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate

C22H40O3Si — CID 71546755

IUPACethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
SMILESC/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OCC
InChIInChI=1S/C22H40O3Si/c1-10-12-13-14-15-18(3)21(25-26(8,9)22(5,6)7)19(4)16-17-20(23)24-11-2/h10,12-14,16-19,21H,11,15H2,1-9H3/b12-10+,14-13+,17-16+/t18-,19+,21+/m1/s1
InChIKeyKFFIMMFFMWFCLW-ZNMWJWSGSA-N
MW380.65 g/mol
LogP6.29
Rot. Bonds10

About ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate

ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate (PubChem CID 71546755) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate.

Molecular Properties

Compound Nameethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
PubChem CID71546755
Molecular FormulaC22H40O3Si
Molecular Weight380.65 g/mol
Exact Mass380.27
IUPAC Nameethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
SMILESC/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OCC
InChIInChI=1S/C22H40O3Si/c1-10-12-13-14-15-18(3)21(25-26(8,9)22(5,6)7)19(4)16-17-20(23)24-11-2/h10,12-14,16-19,21H,11,15H2,1-9H3/b12-10+,14-13+,17-16+/t18-,19+,21+/m1/s1
InChIKeyKFFIMMFFMWFCLW-ZNMWJWSGSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.65
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate?
The IUPAC name of ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate (CID 71546755) is ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate.
What is the SMILES notation for ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate?
The canonical SMILES for ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate is C/C=C/C=C/C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate?
The InChIKey is KFFIMMFFMWFCLW-ZNMWJWSGSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-10-12-13-14-15-18(3)21(25-26(8,9)22(5,6)7)19(4)16-17-20(23)24-11-2/h10,12-14,16-19,21H,11,15H2,1-9H3/b12-10+,14-13+,17-16+/t18-,19+,21+/m1/s1.
What are the key properties of ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate?
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate has a molecular weight of 380.65 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate is sourced from PubChem (CID 71546755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).